CID 70392

956-74-1

Structural Information

Molecular Formula
C11H17NO3S2
SMILES
C1=CC=C(C=C1)CCCNCCSS(=O)(=O)O
InChI
InChI=1S/C11H17NO3S2/c13-17(14,15)16-10-9-12-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,13,14,15)
InChIKey
XENUZQKXLSDMDY-UHFFFAOYSA-N
Compound name
3-(2-sulfosulfanylethylamino)propylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.06497 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.07225 159.8
[M+Na]+ 298.05419 168.2
[M+NH4]+ 293.09879 166.7
[M+K]+ 314.02813 159.3
[M-H]- 274.05769 160.4
[M+Na-2H]- 296.03964 163.6
[M]+ 275.06442 161.9
[M]- 275.06552 161.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.